git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4685 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix.cpp

@@ -84,8 +84,9 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   POST_FORCE_RESPA = 4096;
   FINAL_INTEGRATE_RESPA = 8192;
   MIN_PRE_EXCHANGE = 16384;
-  MIN_POST_FORCE = 32768;
+  MIN_PRE_FORCE = 32768;
-  MIN_ENERGY = 65536;
+  MIN_POST_FORCE = 65536;
+  MIN_ENERGY = 121072;
 }
 
 /* ---------------------------------------------------------------------- */

src/fix.h

@@ -80,7 +80,7 @@ class Fix : protected Pointers {
   int PRE_FORCE,POST_FORCE,FINAL_INTEGRATE,END_OF_STEP,THERMO_ENERGY;
   int INITIAL_INTEGRATE_RESPA,POST_INTEGRATE_RESPA;
   int PRE_FORCE_RESPA,POST_FORCE_RESPA,FINAL_INTEGRATE_RESPA;
-  int MIN_PRE_EXCHANGE,MIN_POST_FORCE,MIN_ENERGY;
+  int MIN_PRE_EXCHANGE,MIN_PRE_FORCE,MIN_POST_FORCE,MIN_ENERGY;
 
   Fix(class LAMMPS *, int, char **);
   virtual ~Fix();
@@ -114,13 +114,16 @@ class Fix : protected Pointers {
   virtual int size_restart(int) {return 0;}
   virtual int maxsize_restart() {return 0;}
 
+  virtual void setup_pre_force_respa(int, int) {}
   virtual void initial_integrate_respa(int, int, int) {}
   virtual void post_integrate_respa(int, int) {}
   virtual void pre_force_respa(int, int, int) {}
   virtual void post_force_respa(int, int, int) {}
   virtual void final_integrate_respa(int, int) {}
 
+  virtual void min_setup_pre_force(int) {}
   virtual void min_pre_exchange() {}
+  virtual void min_pre_force(int) {}
   virtual void min_post_force(int) {}
 
   virtual double min_energy(double *) {return 0.0;}

src/min.cpp

@@ -229,7 +229,8 @@ void Min::setup()
 
   ev_set(update->ntimestep);
   force_clear();
-  
+  modify->setup_pre_force(vflag);
+
   if (force->pair) force->pair->compute(eflag,vflag);
 
   if (atom->molecular) {
@@ -299,7 +300,8 @@ void Min::setup_minimal(int flag)
 
   ev_set(update->ntimestep);
   force_clear();
-  
+  modify->setup_pre_force(vflag);
+
   if (force->pair) force->pair->compute(eflag,vflag);
 
   if (atom->molecular) {
@@ -454,6 +456,7 @@ double Min::energy_force(int resetflag)
 
   ev_set(update->ntimestep);
   force_clear();
+  if (modify->n_min_pre_force) modify->min_pre_force(vflag);
 
   timer->stamp();
 

src/modify.cpp

@@ -47,8 +47,9 @@ using namespace LAMMPS_NS;
 #define POST_FORCE_RESPA         4096
 #define FINAL_INTEGRATE_RESPA    8192
 #define MIN_PRE_EXCHANGE        16384
-#define MIN_POST_FORCE          32768
+#define MIN_PRE_FORCE           32768
-#define MIN_ENERGY              65536
+#define MIN_POST_FORCE          65536
+#define MIN_ENERGY             131072
 
 #define MIN(A,B) ((A) < (B)) ? (A) : (B)
 #define MAX(A,B) ((A) > (B)) ? (A) : (B)
@@ -66,7 +67,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
   n_final_integrate = n_end_of_step = n_thermo_energy = 0;
   n_initial_integrate_respa = n_post_integrate_respa = 0;
   n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0;
-  n_min_pre_exchange = n_min_post_force = n_min_energy = 0;
+  n_min_pre_exchange = n_min_pre_force = n_min_post_force = n_min_energy = 0;
 
   fix = NULL;
   fmask = NULL;
@@ -78,7 +79,8 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
   list_initial_integrate_respa = list_post_integrate_respa = NULL;
   list_pre_force_respa = list_post_force_respa = NULL;
   list_final_integrate_respa = NULL;
-  list_min_pre_exchange = list_min_post_force = list_min_energy = NULL;
+  list_min_pre_exchange = list_min_pre_force = 
+    list_min_post_force = list_min_energy = NULL;
 
   end_of_step_every = NULL;
 
@@ -125,6 +127,7 @@ Modify::~Modify()
   delete [] list_post_force_respa;
   delete [] list_final_integrate_respa;
   delete [] list_min_pre_exchange;
+  delete [] list_min_pre_force;
   delete [] list_min_post_force;
   delete [] list_min_energy;
 
@@ -170,6 +173,7 @@ void Modify::init()
 	    n_final_integrate_respa,list_final_integrate_respa);
 
   list_init(MIN_PRE_EXCHANGE,n_min_pre_exchange,list_min_pre_exchange);
+  list_init(MIN_PRE_FORCE,n_min_pre_force,list_min_pre_force);
   list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);
   list_init(MIN_ENERGY,n_min_energy,list_min_energy);
 
@@ -254,8 +258,12 @@ void Modify::setup(int vflag)
 
 void Modify::setup_pre_force(int vflag)
 {
-  for (int i = 0; i < n_pre_force; i++)
+  if (update->whichflag == 1)
-    fix[list_pre_force[i]]->setup_pre_force(vflag);
+    for (int i = 0; i < n_pre_force; i++)
+      fix[list_min_pre_force[i]]->setup_pre_force(vflag);
+  else if (update->whichflag == 2)
+    for (int i = 0; i < n_pre_force; i++)
+      fix[list_min_pre_force[i]]->min_setup_pre_force(vflag);
 }
 
 /* ----------------------------------------------------------------------
@@ -354,6 +362,16 @@ double Modify::thermo_energy()
   return energy;
 }
 
+/* ----------------------------------------------------------------------
+   setup rRESPA pre_force call, only for relevant fixes
+------------------------------------------------------------------------- */
+
+void Modify::setup_pre_force_respa(int vflag, int ilevel)
+{
+  for (int i = 0; i < n_pre_force; i++)
+    fix[list_pre_force[i]]->setup_pre_force_respa(vflag,ilevel);
+}
+
 /* ----------------------------------------------------------------------
    1st half of rRESPA integrate call, only for relevant fixes
 ------------------------------------------------------------------------- */
@@ -415,6 +433,16 @@ void Modify::min_pre_exchange()
     fix[list_min_pre_exchange[i]]->min_pre_exchange();
 }
 
+/* ----------------------------------------------------------------------
+   minimizer pre-force call, only for relevant fixes
+------------------------------------------------------------------------- */
+
+void Modify::min_pre_force(int vflag)
+{
+  for (int i = 0; i < n_min_pre_force; i++)
+    fix[list_min_pre_force[i]]->min_pre_force(vflag);
+}
+
 /* ----------------------------------------------------------------------
    minimizer force adjustment call, only for relevant fixes
 ------------------------------------------------------------------------- */

src/modify.h

@@ -27,7 +27,7 @@ class Modify : protected Pointers {
   int n_final_integrate,n_end_of_step,n_thermo_energy;
   int n_initial_integrate_respa,n_post_integrate_respa;
   int n_pre_force_respa,n_post_force_respa,n_final_integrate_respa;
-  int n_min_pre_exchange,n_min_post_force,n_min_energy;
+  int n_min_pre_exchange,n_min_pre_force,n_min_post_force,n_min_energy;
 
   int restart_pbc_any;       // 1 if any fix sets restart_pbc
   int nfix_restart_global;   // stored fix global info from restart file
@@ -55,13 +55,16 @@ class Modify : protected Pointers {
   void end_of_step();
   double thermo_energy();
 
+  void setup_pre_force_respa(int, int);
   void initial_integrate_respa(int, int, int);
   void post_integrate_respa(int, int);
   void pre_force_respa(int, int, int);
   void post_force_respa(int, int, int);
   void final_integrate_respa(int, int);
 
+  void setup_min_pre_force(int);
   void min_pre_exchange();
+  void min_pre_force(int);
   void min_post_force(int);
 
   double min_energy(double *);
@@ -104,7 +107,8 @@ class Modify : protected Pointers {
   int *list_initial_integrate_respa,*list_post_integrate_respa;
   int *list_pre_force_respa,*list_post_force_respa;
   int *list_final_integrate_respa;
-  int *list_min_pre_exchange,*list_min_post_force,*list_min_energy;
+  int *list_min_pre_exchange,*list_min_pre_force;
+  int *list_min_post_force,*list_min_energy;
 
   int *end_of_step_every;
 

src/pair.h

@@ -71,11 +71,7 @@ class Pair : protected Pointers {
   virtual void compute_outer(int, int) {}
 
   virtual double single(int, int, int, int,
-			double, double
+			double, double, double, double &) {return 0.0;}
-
-
-
-, double, double &) {return 0.0;}
 
   virtual void settings(int, char **) = 0;
   virtual void coeff(int, char **) = 0;

src/pair_hybrid.cpp

@@ -193,10 +193,11 @@ void PairHybrid::settings(int narg, char **arg)
   allocated = 0;
 
   // count sub-styles by skipping numeric args
-  // one exception is 1st arg of style "table", which is non-numeric word
+  // exception is 1st arg of style "table", which is non-numeric word
-  // one exception is 1st two args of style "lj/coul", which are non-numeric
+  // exception is 1st two args of style "lj/coul", which are non-numeric
-  // one exception is 1st two args of style "buck/coul", which are non-numeric
+  // exception is 1st two args of style "buck/coul", which are non-numeric
-  // one exception is 1st arg of any "gpu" style, which is non-numeric
+  // exception is 1st arg of any "gpu" style, which is non-numeric
+  // exception is 1st arg of reax/c style, which is non-numeric
   // need a better way to skip these exceptions
 
   nstyles = 0;
@@ -206,6 +207,7 @@ void PairHybrid::settings(int narg, char **arg)
     if (strcmp(arg[i],"lj/coul") == 0) i += 2;
     if (strcmp(arg[i],"buck/coul") == 0) i += 2;
     if (strstr(arg[i],"gpu")) i++;
+    if (strcmp(arg[i],"reax/c") == 0) i++;
     i++;
     while (i < narg && !isalpha(arg[i][0])) i++;
     nstyles++;
@@ -218,10 +220,11 @@ void PairHybrid::settings(int narg, char **arg)
 
   // allocate each sub-style and call its settings() with subset of args
   // define subset of args for a sub-style by skipping numeric args
-  // one exception is 1st arg of style "table", which is non-numeric
+  // exception is 1st arg of style "table", which is non-numeric
-  // one exception is 1st two args of style "lj/coul", which are non-numeric
+  // exception is 1st two args of style "lj/coul", which are non-numeric
-  // one exception is 1st two args of style "buck/coul", which are non-numeric
+  // exception is 1st two args of style "buck/coul", which are non-numeric
-  // one exception is 1st arg of any "gpu" style, which is non-numeric
+  // exception is 1st arg of any "gpu" style, which is non-numeric
+  // exception is 1st arg of reax/c style, which is non-numeric
   // need a better way to skip these exceptions
 
   nstyles = 0;
@@ -242,6 +245,7 @@ void PairHybrid::settings(int narg, char **arg)
     if (strcmp(arg[i],"lj/coul") == 0) i += 2;
     if (strcmp(arg[i],"buck/coul") == 0) i += 2;
     if (strstr(arg[i],"gpu")) i++;
+    if (strcmp(arg[i],"reax/c") == 0) i++;
     i++;
     while (i < narg && !isalpha(arg[i][0])) i++;
     styles[nstyles]->settings(i-istyle-1,&arg[istyle+1]);

src/respa.cpp

@@ -345,6 +345,7 @@ void Respa::setup()
 
   for (int ilevel = 0; ilevel < nlevels; ilevel++) {
     force_clear(newton[ilevel]);
+    modify->setup_pre_force_respa(vflag,ilevel);
     if (level_bond == ilevel && force->bond)
       force->bond->compute(eflag,vflag);
     if (level_angle == ilevel && force->angle) 
@@ -408,6 +409,7 @@ void Respa::setup_minimal(int flag)
 
   for (int ilevel = 0; ilevel < nlevels; ilevel++) {
     force_clear(newton[ilevel]);
+    modify->setup_pre_force_respa(vflag,ilevel);
     if (level_bond == ilevel && force->bond)
       force->bond->compute(eflag,vflag);
     if (level_angle == ilevel && force->angle)